1-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 468591
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1nn(cn1)CCC(=O)N1CC(C2(CC1)CCN(CC2)C1CCCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H32N6O2/c26-14-16-13-24(18(27)5-9-25-15-20-21-22-25)12-8-19(16)6-10-23(11-7-19)17-3-1-2-4-17/h15-17,26H,1-14H2
• InChIKey: SGOVKWKXYXZCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-cyclopentyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {9-cyclopentyl-3-[3-(1H-tetrazol-1-yl)propanoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5751803
• LogD (pH = 7.4): -2.0847926
• Log P: -0.2867939
• 摩尔折射率: 116.3395 cm^3
• 极化性: 39.743717 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5